The files below are the files associated with the DFT rotation for our paper on
'Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling',
to be published in Nature Comm. The first two files *.param files re the output from CASTEP calculations
while the zif8hp.pdb is the high-pressure structure. All other *.cif files are associated
with the starting stauctures for the aformentioned calculations, with rotations of the MeIM ligands. zif8_05.cif
for example is the structure of ZIF-8 with the MeIM ligands rotated by 5 degrees from the ambient structure.
geom_opt.param geometry optimisation file from CASTEP
single_point.param geometry optimisation file from CASTEP
zif8hp.pdb Protein data bank format file
The files below are all in crystallographic format, and can be visualised using a program like Mercury.
zif8_minus40.cif
zif8_05.cif
zif8_10.cif
zif8_15.cif
zif8_20.cif
zif8_25.cif
zif8_30.cif
zif8_35.cif
zif8_40.cif
zif8_45.cif
zif8_50.cif
zif8_55.cif
zif8_minus5.cif
zif8_minus10.cif
zif8_minus15.cif
zif8_minus20.cif
zif8_minus25.cif
zif8_minus30.cif
zif8_minus35.cif
The files below are the *.mol files used to run the GCMC simulations using MUSIC, while
the *.ctr files are the output from these simulations.
Argon.mol Molecule files for performing GCMC simulations
Nitrogen.mol Molecule files for performing GCMC simulations
Oxygen_trappe.mol Molecule files for performing GCMC simulations
zif8APcharged.mol Molecule files for performing GCMC simulations
zif-8HPcharged.mol Molecule files for performing GCMC simulations
gcmc_zif-8APARcharged.ctr Output files from GCMC simulations using MUSIC
gcmc_zif-8APN2.ctr Output files from GCMC simulations using MUSIC
gcmc_zif-8APO2.ctr Output files from GCMC simulations using MUSIC
gcmc_zif-8HHPN2.ctr Output files from GCMC simulations using MUSIC
gcmc_zif-8HPARcharged.ctr Output files from GCMC simulations using MUSIC
gcmc_zif-8HPCH4.ctr Output files from GCMC simulations using MUSIC
gcmc_zif-8HPN2.ctr Output files from GCMC simulations using MUSIC
gcmc_zif-8HPO2.ctr Output files from GCMC simulations using MUSIC